ChemSpider 2D Image | 4-{[(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]methyl}benzonitrile | C18H13N3OS

4-{[(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]methyl}benzonitrile

  • Molecular FormulaC18H13N3OS
  • Average mass319.380 Da
  • Monoisotopic mass319.077942 Da
  • ChemSpider ID647527

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{[(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{[(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]methyl}benzonitrile [ACD/IUPAC Name]
4-{[(4-Oxo-6-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
4-{[(4-Oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]methyl}benzonitrile
Benzonitrile, 4-[[(1,4-dihydro-4-oxo-6-phenyl-2-pyrimidinyl)thio]methyl]- [ACD/Index Name]
340739-37-9 [RN]
4-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
4-[(6-OXO-4-PHENYL-1H-PYRIMIDIN-2-YL)SULFANYLMETHYL]BENZONITRILE
4-{[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]methyl}benzonitrile
4-{[(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)thio]methyl}benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/15095001 [DBID]
EU-0077102 [DBID]
ZINC00178302 [DBID]
ZINC05124044 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.6±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 141.95
    ACD/KOC (pH 5.5): 1199.31
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 48.19
    ACD/KOC (pH 7.4): 407.17
    Polar Surface Area: 91 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 254.8±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-013  (Modified Grain method)
    Subcooled liquid VP: 1.47E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.05
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.317E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -14.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0306
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1145
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 16.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  1.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9229 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.354 (BCF = 22.59)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.735E+012  hours   (1.973E+011 days)
    Half-Life from Model Lake : 5.165E+013  hours   (2.152E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84e-005       2.28         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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